2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid

C16H21NO8S2 — CID 89455945

IUPAC2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid
SMILESCOc1ccc(C(=O)SCC(=O)O)cc1NS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO8S2/c1-16(2,3)25-14(20)9-27(22,23)17-11-7-10(5-6-12(11)24-4)15(21)26-8-13(18)19/h5-7,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyVKYCCWMWCJASLR-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.74
Rot. Bonds8

About 2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid

2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid (PubChem CID 89455945) has the molecular formula C16H21NO8S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid
PubChem CID89455945
Molecular FormulaC16H21NO8S2
Molecular Weight419.48 g/mol
Exact Mass419.07
IUPAC Name2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid
SMILESCOc1ccc(C(=O)SCC(=O)O)cc1NS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO8S2/c1-16(2,3)25-14(20)9-27(22,23)17-11-7-10(5-6-12(11)24-4)15(21)26-8-13(18)19/h5-7,17H,8-9H2,1-4H3,(H,18,19)
InChIKeyVKYCCWMWCJASLR-UHFFFAOYSA-N
XLogP1.74
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate
CID 89455589
4-methoxy-3-(sulfomethylsulfonylamino)benzoic acid
CID 54432785
4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid
CID 175018182
3-[(3-amino-3-oxopropyl)sulfonylamino]-4-methoxybenzoic acid
CID 89455462
tert-butyl 2-cyclopropyl-3-iodo-5-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 90030758
ethyl 2-[(4-amino-2-methoxyphenyl)sulfamoyl]acetate
CID 61456593
3-(carboxymethylsulfonylamino)-4-methylbenzoic acid
CID 43715539
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
2-[(2,4-dimethoxyphenyl)sulfamoyl]acetic acid
CID 28774020
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 63190339
4-[(2-methoxy-5-methylphenyl)sulfamoyl]butanoic acid
CID 28513919

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid?
The IUPAC name of 2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid (CID 89455945) is 2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid is COc1ccc(C(=O)SCC(=O)O)cc1NS(=O)(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid?
The InChIKey is VKYCCWMWCJASLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO8S2/c1-16(2,3)25-14(20)9-27(22,23)17-11-7-10(5-6-12(11)24-4)15(21)26-8-13(18)19/h5-7,17H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid?
2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid has a molecular weight of 419.48 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid is sourced from PubChem (CID 89455945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).